PDB-3kwc: Oxidized, active structure of the beta-carboxysomal gamma-Carboni...

ID or keywords:

Entry

Database: PDB / ID: 3kwc

Title

Oxidized, active structure of the beta-carboxysomal gamma-Carbonic Anhydrase, CcmM

Components

Carbon dioxide concentrating mechanism protein

Keywords

LYASE / PROTEIN BINDING / PHOTOSYNTHESIS / left-handed beta helix / gamma carbonic anhydrase / disulfide bond dependent activity / carboxysome

Function / homology

Function and homology information

structural constituent of carboxysome shell / carboxysome / carbon fixation / photosynthesis / carbonic anhydrase / carbonate dehydratase activity / zinc ion binding
Similarity search - Function

Biological species

Thermosynechococcus elongatus (bacteria)

Method

X-RAY DIFFRACTION /

MOLECULAR REPLACEMENT / Resolution: 2 Å

Authors

Kimber, M.S. / Castel, S.E. / Pena, K.L.

Citation

Journal: Proc.Natl.Acad.Sci.USA / Year: 2010
Title: Structural basis of the oxidative activation of the carboxysomal {gamma}-carbonic anhydrase, CcmM.
Authors: Pena, K.L. / Castel, S.E. / de Araujo, C. / Espie, G.S. / Kimber, M.S.

History

Deposition	Dec 1, 2009	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Feb 23, 2010	Provider: repository / Type: Initial release
Revision 1.1	Jul 13, 2011	Group: Advisory / Refinement description / Version format compliance
Revision 1.2	Sep 6, 2023	Group: Data collection / Database references ...Data collection / Database references / Derived calculations / Refinement description Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_initial_refinement_model / pdbx_struct_conn_angle / struct_conn / struct_ref_seq_dif / struct_site Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _pdbx_struct_conn_angle.ptnr1_auth_asym_id / _pdbx_struct_conn_angle.ptnr1_auth_comp_id / _pdbx_struct_conn_angle.ptnr1_auth_seq_id / _pdbx_struct_conn_angle.ptnr1_label_asym_id / _pdbx_struct_conn_angle.ptnr1_label_atom_id / _pdbx_struct_conn_angle.ptnr1_label_comp_id / _pdbx_struct_conn_angle.ptnr1_label_seq_id / _pdbx_struct_conn_angle.ptnr2_auth_asym_id / _pdbx_struct_conn_angle.ptnr2_label_asym_id / _pdbx_struct_conn_angle.ptnr3_auth_asym_id / _pdbx_struct_conn_angle.ptnr3_auth_comp_id / _pdbx_struct_conn_angle.ptnr3_auth_seq_id / _pdbx_struct_conn_angle.ptnr3_label_asym_id / _pdbx_struct_conn_angle.ptnr3_label_atom_id / _pdbx_struct_conn_angle.ptnr3_label_comp_id / _pdbx_struct_conn_angle.ptnr3_label_seq_id / _pdbx_struct_conn_angle.value / _struct_conn.pdbx_dist_value / _struct_conn.ptnr1_auth_asym_id / _struct_conn.ptnr1_auth_comp_id / _struct_conn.ptnr1_auth_seq_id / _struct_conn.ptnr1_label_asym_id / _struct_conn.ptnr1_label_atom_id / _struct_conn.ptnr1_label_comp_id / _struct_conn.ptnr1_label_seq_id / _struct_conn.ptnr2_auth_asym_id / _struct_conn.ptnr2_auth_comp_id / _struct_conn.ptnr2_auth_seq_id / _struct_conn.ptnr2_label_asym_id / _struct_conn.ptnr2_label_atom_id / _struct_conn.ptnr2_label_comp_id / _struct_conn.ptnr2_label_seq_id / _struct_ref_seq_dif.details / _struct_site.pdbx_auth_asym_id / _struct_site.pdbx_auth_comp_id / _struct_site.pdbx_auth_seq_id

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	3kwc.cif.gz	265.3 KB	Display	PDBx/mmCIF format
PDB format	pdb3kwc.ent.gz	213.4 KB	Display	PDB format
PDBx/mmJSON format	3kwc.json.gz		Tree view	PDBx/mmJSON format
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Validation report

Summary document	3kwc_validation.pdf.gz	495.9 KB	Display	wwPDB validaton report
Full document	3kwc_full_validation.pdf.gz	505.9 KB	Display
Data in XML	3kwc_validation.xml.gz	52 KB	Display
Data in CIF	3kwc_validation.cif.gz	74.2 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/kw/3kwc ftp://data.pdbj.org/pub/pdb/validation_reports/kw/3kwc	HTTPS FTP

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Related structure data

Related structure data	3kwdSC 3kweC S: Starting model for refinement C: citing same article (ref.)
Similar structure data	7bhs-1 5d58-d 6yog-d 5t8s-d 5d59-d 3m8b-d 5t8t-d 3n9y-2 Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) Similarity search - Function & homologyF&H Search Similarity search - FunctionF&H Search Similarity search - HomologyF&H Search

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Links

PDB pages	PDBj / wwPDB / NCBI
Related items in Molecule of the Month	#11 - Nov 2000 Rubisco similarity (4) #165 - Sep 2013 Designed Protein Cages similarity (2) #39 - Mar 2003 lac Repressor similarity (2) #49 - Jan 2004 Carbonic Anhydrase similarity (2) #70 - Oct 2005 Designer Proteins similarity (1)

Deposited unit

A: Carbon dioxide concentrating mechanism protein

B: Carbon dioxide concentrating mechanism protein

C: Carbon dioxide concentrating mechanism protein

D: Carbon dioxide concentrating mechanism protein

E: Carbon dioxide concentrating mechanism protein

F: Carbon dioxide concentrating mechanism protein

hetero molecules

150 kDa, 6 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

A: Carbon dioxide concentrating mechanism protein

B: Carbon dioxide concentrating mechanism protein

C: Carbon dioxide concentrating mechanism protein

hetero molecules

defined by author&software
74.9 kDa, 3 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

D: Carbon dioxide concentrating mechanism protein

E: Carbon dioxide concentrating mechanism protein

F: Carbon dioxide concentrating mechanism protein

hetero molecules

defined by author&software
74.9 kDa, 3 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	63.900, 105.040, 196.130
Angle α, β, γ (deg.)	90.00, 90.00, 90.00
Int Tables number	19
Space group name H-M	P2₁2₁2₁

#1: Protein	Carbon dioxide concentrating mechanism protein Mass: 24822.928 Da / Num. of mol.: 6 Fragment: N-terminal, gamma-carbonic anhydrase domain (UNP residues 1-209) Source method: isolated from a genetically manipulated source Details: carboxysome Source: (gene. exp.) Thermosynechococcus elongatus (bacteria) Strain: BP-1 / Gene: ccmM, tll0944 / Plasmid: pET28a / Production host: Escherichia coli (E. coli) / Strain (production host): Rosetta / References: UniProt: Q8DKB5, carbonic anhydrase
#2: Chemical	ChemComp-IPA / ISOPROPYL ALCOHOL / 2-PROPANOL Mass: 60.095 Da / Num. of mol.: 7 / Source method: obtained synthetically / Formula: C₃H₈O / Comment: alkaloid*YM
#3: Chemical	ChemComp-ZN / ZINC ION Mass: 65.409 Da / Num. of mol.: 6 / Source method: obtained synthetically / Formula: Zn
#4: Chemical	ChemComp-CL / CHLORIDE ION Mass: 35.453 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: Cl
#5: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 807 / Source method: isolated from a natural source / Formula: H₂O

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Experiment

Experiment	Method: X-RAY DIFFRACTION / Number of used crystals: 1

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Sample preparation

Crystal	Density Matthews: 2.21 Å³/Da / Density % sol: 44.34 %
Crystal grow	Temperature: 293 K / Method: vapor diffusion, sitting drop / pH: 5.5 Details: 58 mg/ml protein, 20% isopropanol, 30% PEG 4000, 0.1 M Na Citrate, pH 5.5, VAPOR DIFFUSION, SITTING DROP, temperature 293K

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Data collection

Diffraction	Mean temperature: 100 K
Diffraction source	Source: ROTATING ANODE / Type: RIGAKU MICROMAX-007 HF / Wavelength: 1.5418 Å
Detector	Type: MAR scanner 345 mm plate / Detector: IMAGE PLATE / Date: Jun 16, 2009 / Details: Osmic multi-layer optics
Radiation	Monochromator: Osmic multi-layer / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 1.5418 Å / Relative weight: 1
Reflection	Resolution: 2→17 Å / Num. all: 89407 / Num. obs: 89407 / % possible obs: 99.2 % / Observed criterion σ(F): -3 / Observed criterion σ(I): -3 / Redundancy: 7.45 % / B_iso Wilson estimate: 28.6 Å² / R_sym value: 0.085 / Net I/σ(I): 16.6
Reflection shell	Resolution: 2→2.2 Å / Redundancy: 6.65 % / Mean I/σ(I) obs: 4.6 / Num. unique all: 22120 / R_sym value: 0.454 / % possible all: 98.3

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Processing

Software

Name	Version	Classification
MAR345dtb		data collection
MOLREP		phasing
REFMAC	5.2.0019	refinement
XDS		data reduction
XPREP		data reduction

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: PDB entry 3KWD

3kwd

Resolution: 2→16.88 Å / Cor.coef. F_o:F_c: 0.947 / Cor.coef. F_o:F_c free: 0.927 / SU B: 9.017 / SU ML: 0.132 / TLS residual ADP flag: LIKELY RESIDUAL / Isotropic thermal model: Isotropic + TLS / Cross valid method: THROUGHOUT / σ(F): -3 / σ(I): -3 / ESU R: 0.197 / ESU R Free: 0.175 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.24702	4569	5.1 %	RANDOM
R_work	0.19978	-	-	-
all	0.20217	84679	-	-
obs	0.20217	84679	99.36 %	-

Solvent computation

Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: MASK

Displacement parameters

B_iso mean: 20.409 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	1.33 Å²	0 Å²	0 Å²
2-	-	0.31 Å²	0 Å²
3-	-	-	-1.65 Å²

Refinement step

Cycle: LAST / Resolution: 2→16.88 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	9356	0	36	807	10199

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.012	0.022	9651
X-RAY DIFFRACTION	r_bond_other_d	0.001	0.02	6268
X-RAY DIFFRACTION	r_angle_refined_deg	1.3	1.937	13179
X-RAY DIFFRACTION	r_angle_other_deg	0.948	3.002	15312
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	6.297	5	1234
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	40.129	24.33	448
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	13.165	15	1441
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	11.503	15	55
X-RAY DIFFRACTION	r_chiral_restr	0.078	0.2	1475
X-RAY DIFFRACTION	r_gen_planes_refined	0.004	0.02	10977
X-RAY DIFFRACTION	r_gen_planes_other	0.001	0.02	1886
X-RAY DIFFRACTION	r_nbd_refined	0.179	0.2	1682
X-RAY DIFFRACTION	r_nbd_other	0.188	0.2	6177
X-RAY DIFFRACTION	r_nbtor_refined	0.158	0.2	4417
X-RAY DIFFRACTION	r_nbtor_other	0.076	0.2	4572
X-RAY DIFFRACTION	r_xyhbond_nbd_refined	0.151	0.2	486
X-RAY DIFFRACTION	r_xyhbond_nbd_other
X-RAY DIFFRACTION	r_metal_ion_refined
X-RAY DIFFRACTION	r_metal_ion_other
X-RAY DIFFRACTION	r_symmetry_vdw_refined	0.129	0.2	18
X-RAY DIFFRACTION	r_symmetry_vdw_other	0.187	0.2	41
X-RAY DIFFRACTION	r_symmetry_hbond_refined	0.135	0.2	14
X-RAY DIFFRACTION	r_symmetry_hbond_other
X-RAY DIFFRACTION	r_symmetry_metal_ion_refined
X-RAY DIFFRACTION	r_symmetry_metal_ion_other
X-RAY DIFFRACTION	r_mcbond_it	0.421	1.5	7923
X-RAY DIFFRACTION	r_mcbond_other	0.111	1.5	2505
X-RAY DIFFRACTION	r_mcangle_it	0.546	2	9930
X-RAY DIFFRACTION	r_scbond_it	1.049	3	4014
X-RAY DIFFRACTION	r_scangle_it	1.497	4.5	3243
X-RAY DIFFRACTION	r_rigid_bond_restr
X-RAY DIFFRACTION	r_sphericity_free
X-RAY DIFFRACTION	r_sphericity_bonded

LS refinement shell

Resolution: 2→2.051 Å / Total num. of bins used: 20

	R_factor	Num. reflection	% reflection
R_free	0.411	349	-
R_work	0.307	5998	-
obs	-	5998	97.95 %

Refinement TLS params.

Method: refined / Refine-ID: X-RAY DIFFRACTION

ID	L11 (°²)	L12 (°²)	L13 (°²)	L22 (°²)	L23 (°²)	L33 (°²)	S11 (Å °)	S12 (Å °)	S13 (Å °)	S21 (Å °)	S22 (Å °)	S23 (Å °)	S31 (Å °)	S32 (Å °)	S33 (Å °)	T11 (Å²)	T12 (Å²)	T13 (Å²)	T22 (Å²)	T23 (Å²)	T33 (Å²)	Origin x (Å)	Origin y (Å)	Origin z (Å)
1	15.2816	-4.6379	0.2586	5.0215	-2.9448	2.7695	-0.2488	0.1768	0.368	-0.2566	0.025	-0.1553	-0.0782	0.06	0.2238	0.0247	-0.0651	-0.0352	-0.0038	0.0483	-0.1732	-7.7725	13.6547	11.8315
2	2.7807	-1.4713	1.1376	1.7248	0.345	1.4128	-0.0922	0.3934	0.0052	-0.285	0.0672	-0.1078	-0.0814	0.3929	0.025	-0.0789	-0.0585	0.0536	0.0084	0.0048	-0.1371	3.035	5.0381	16.3628
3	1.2842	-0.5385	0.5319	2.7381	-0.1775	0.8808	-0.0296	-0.0094	-0.0752	-0.2778	0.047	0.0873	0.0812	0.1289	-0.0174	-0.1049	-0.0474	0.0161	-0.0979	0.0087	-0.1523	-1.8887	6.2034	20.5193
4	3.4686	-0.8874	0.5663	3.9485	0.4042	1.4796	-0.043	0.0752	0.0143	-0.1069	0.0353	0.1032	-0.0955	0.0495	0.0077	-0.1239	-0.0346	0.0191	-0.0955	0.0118	-0.2268	-3.0329	7.5444	25.4334
5	2.6075	0.6035	0.511	5.1756	-0.6348	2.1143	-0.1394	0.093	0.3199	-0.064	-0.0298	-0.0269	-0.2725	0.2186	0.1692	-0.1598	-0.0518	0.0085	-0.1227	-0.0044	-0.1504	1.5158	11.9638	28.5084
6	3.3431	1.2723	0.1615	2.0147	-1.6383	1.8954	-0.1208	-0.0547	-0.0692	-0.2249	0.1358	-0.0513	0.0134	0.0388	-0.0151	-0.1687	-0.0128	0.0081	-0.1335	-0.0126	-0.1999	-2.7868	2.9772	32.1825
7	1.9318	1.0347	0.6093	3.8675	-0.1329	2.0727	-0.0498	-0.1311	0.0213	0.0364	0.1081	0.0136	-0.1364	0.0473	-0.0583	-0.1906	-0.0042	0.0124	-0.0962	-0.0127	-0.1464	-4.9986	4.2727	37.3054
8	4.0841	-1.3046	1.1164	3.7104	-0.2778	2.0205	-0.0186	-0.2252	0.1931	0.1784	0.0556	-0.0007	-0.0636	-0.1123	-0.037	-0.1481	-0.0242	0.0114	-0.0628	-0.0004	-0.15	-5.5056	5.3552	44.0777
9	2.9686	-0.8079	-4.9583	1.8328	1.4909	10.1411	-0.375	-0.3812	-0.3517	0.2106	0.0702	-0.1045	0.4854	0.9269	0.3048	-0.1484	-0.0185	-0.0276	-0.0142	0.0147	-0.0376	5.321	0.7437	43.6394
10	2.7577	-0.0237	-5.6019	4.0188	3.8981	15.068	0.1675	0.2704	0.2566	-0.2753	-0.0824	-0.2961	-0.5761	0.1969	-0.0851	-0.0709	0.0413	0.0509	0.0627	0.0021	0.0117	12.9199	-4.1198	19.1885
11	19.3342	-12.6627	-5.1552	40.5641	3.6382	19.2761	0.3481	1.5087	-0.8524	-0.2586	-0.4116	0.5847	0.4978	0.2273	0.0635	-0.0707	-0.0609	0.0333	0.3366	-0.1588	0.0287	20.0785	-12.2563	8.8532
12	5.1398	6.8817	0.9182	11.5542	5.9611	9.7308	-0.0951	0.7784	-0.2858	0.0748	0.5011	-0.7122	0.419	0.8413	-0.406	0.073	0.0664	0.0769	0.056	-0.0483	-0.0241	11.5379	-15.3644	16.551
13	1.9363	0.2149	0.0431	2.2637	-0.2942	0.0409	-0.0871	0.0933	-0.1417	-0.4598	-0.0116	-0.0494	0.1661	0.1908	0.0987	0.095	0.0076	0.0363	-0.0416	-0.0554	-0.1451	-1.5677	-21.0783	14.9202
14	2.2566	-0.5423	-0.4556	3.1526	-0.4457	0.4824	-0.0287	0.0062	0.0786	-0.1164	-0.0057	-0.0838	0.2942	0.1058	0.0344	0.0313	0.0424	0.0148	-0.0687	-0.0185	-0.1756	-0.1332	-18.4128	20.7447
15	2.7781	-0.4422	-0.037	2.7826	-0.3432	1.4932	-0.0691	-0.0768	0.0812	-0.154	-0.0395	-0.0631	0.3836	0.2676	0.1086	-0.0291	0.0527	0.0261	-0.0831	0.0009	-0.1719	-0.294	-19.2325	25.8674
16	2.9081	-0.2817	0.0594	3.8212	-1.319	2.0816	-0.1788	-0.0159	-0.4734	-0.2505	0.0093	-0.3193	0.437	0.2872	0.1695	0.0572	0.1201	0.0325	-0.1077	-0.037	-0.1106	0.5401	-25.9444	27.9159
17	0.7868	0.8789	-0.8177	1.901	0.0012	1.7597	-0.0368	-0.0114	0.0404	-0.051	0.0657	-0.1156	0.2735	0.1014	-0.0289	-0.0248	0.0532	-0.0118	-0.1498	-0.0073	-0.1362	-6.7161	-18.7881	30.9345
18	2.9012	-0.414	-0.6526	5.9732	-0.5268	1.3482	-0.0298	-0.0664	0.0243	0.1575	-0.0498	-0.2052	0.2336	0.2518	0.0796	-0.0679	0.0495	-0.0024	-0.1067	-0.0016	-0.1916	-6.6086	-18.7848	36.6603
19	5.1738	2.3279	2.0608	6.0567	-0.3496	1.8537	0.006	-0.4395	-0.0458	0.269	0.0112	-0.1574	0.2272	0.0843	-0.0172	-0.0272	0.072	0.0326	-0.0698	0.0024	-0.1741	-7.9818	-20.5038	43.1997
20	0.5389	-0.9002	0.0365	1.5048	0.0217	7.2136	-0.1176	-0.0547	-0.2123	-0.0487	0.0504	0.3453	0.4622	-0.4456	0.0672	0.0575	0.0096	-0.0023	-0.1015	0.0167	-0.0304	-15.9235	-27.3038	37.8123
21	0.4541	-1.2427	-0.0674	3.4117	-0.2241	15.5246	-0.2517	0.1494	0.0464	-0.4028	0.2155	-0.2359	0.9466	-0.0042	0.0362	0.1561	-0.0276	-0.0638	-0.1061	-0.0525	-0.0531	-14.3929	-25.6768	11.9455
22	23.2434	-3.697	-6.8862	6.4688	1.6806	15.1065	0.0758	1.6516	-0.6077	-0.7758	-0.2154	1.0378	0.4673	-1.3575	0.1397	0.5502	-0.0618	-0.2078	0.1141	-0.068	0.0122	-19.963	-26.1635	-1.589
23	0.4249	-1.1422	1.1218	16.3082	-2.5019	7.8085	0.0466	0.2207	-0.1072	-0.4169	0.1811	0.2782	0.5479	0.0255	-0.2277	0.057	-0.0883	-0.0466	0.0028	-0.0211	-0.1068	-21.8832	-18.3426	7.7753
24	0.4586	-0.3487	0.5638	1.5565	0.4078	1.3352	-0.0146	0.1993	0.141	-0.1837	-0.0197	0.0801	0.0669	-0.0527	0.0343	0.0325	-0.0525	-0.082	-0.0777	0.0241	-0.1046	-20.8956	-3.8135	9.8154
25	1.2834	0.4437	-0.3529	4.8499	0.3794	0.9814	-0.0557	0.1118	-0.039	-0.3656	0.0965	0.1482	0.2185	-0.0559	-0.0408	0.0014	-0.0876	-0.097	-0.0994	0.0234	-0.1602	-21.5073	-7.6542	15.1115
26	2.6237	-0.3903	-0.2664	3.284	-1.0354	2.7404	-0.0681	0.171	-0.1172	-0.1215	0.076	0.3066	0.3157	-0.16	-0.0078	-0.0747	-0.062	-0.0469	-0.109	0.0007	-0.1549	-24.0634	-8.1837	19.6605
27	4.76	0.5082	1.3865	3.766	2.3632	1.7258	-0.067	0.1894	-0.1398	-0.0097	-0.0995	0.6362	0.0425	-0.2354	0.1665	-0.0819	-0.0511	-0.0717	-0.0585	0.0405	-0.0499	-30.6933	-5.8044	19.6802
28	1.1687	-1.0255	0.7602	2.5222	0.7453	3.4735	-0.0964	0.05	0.0737	-0.0151	0.1099	0.1401	0.1164	0.0243	-0.0135	-0.1371	-0.0382	-0.0357	-0.1358	0.0278	-0.1382	-22.9671	-4.3104	26.6686
29	3.2484	-0.7589	0.3697	1.5135	0.6311	3.146	-0.0821	0.0522	-0.073	0.0118	0.0794	0.2771	0.1628	-0.1633	0.0027	-0.1314	-0.0165	-0.0463	-0.1286	0.0416	-0.0984	-25.1757	-5.7455	31.7768
30	1.9904	0.0341	0.575	3.337	-0.0479	0.8681	0.0165	-0.282	-0.2073	0.2475	0.1588	0.2179	0.1866	-0.1705	-0.1753	-0.0805	-0.0128	-0.0409	-0.0564	0.0656	-0.0409	-28.5738	-5.2805	37.7443
31	1.1235	1.7275	-3.1729	3.8824	-4.2165	9.3177	0.1029	-0.1862	0.2004	0.2306	0.1112	0.1944	-0.611	0.0454	-0.2141	-0.0766	-0.0182	-0.0825	-0.0765	0.0276	0.0139	-29.2511	5.8277	34.4777
32	4.1273	1.3691	-4.3433	0.7766	-3.3045	15.3416	-0.1094	0.3886	-0.0458	-0.276	0.0829	0.1457	0.2039	-0.4727	0.0265	-0.0185	-0.0472	-0.0997	-0.1026	0.0476	-0.0313	-18.6483	10.0439	11.1082
33	26.8621	18.7155	0.4682	24.2269	-1.4526	0.9075	-0.1741	-0.0618	-0.1506	-0.129	-0.4176	-0.7424	-0.2584	0.1795	0.5917	0.1213	-0.0501	-0.0539	-0.0105	0.1009	-0.0936	-11.464	18.6611	1.13
34	13.8289	-8.7584	6.1677	7.6774	-7.1135	7.9073	-0.0021	-0.3029	-0.2991	-0.0641	0.0482	0.3787	0.1471	-0.1297	-0.0461	-0.1724	-0.0106	0.0101	0.0346	0.1073	0.1157	-42.6884	-16.8333	78.9724
35	1.4616	-1.9327	0.0639	2.5558	-0.1033	1.4029	-0.1175	-0.1362	-0.15	0.2859	0.2834	0.3872	0.2204	-0.2867	-0.1658	-0.1308	-0.0214	0.007	-0.0589	0.0954	-0.0073	-29.3044	-21.8265	80.7954
36	3.7625	-0.1469	0.5901	1.8113	-0.4295	1.6372	0.0643	-0.1723	0.0641	-0.1345	0.0944	0.3001	0.1792	-0.213	-0.1587	-0.199	-0.0377	-0.0027	-0.0879	0.0923	-0.0641	-30.8219	-19.2656	74.925
37	3.3936	-0.8543	0.3137	1.5825	-0.9962	2.6867	0.1034	0.0627	-0.15	-0.0693	0.0585	0.3662	0.2714	-0.2257	-0.1619	-0.1346	-0.0234	-0.0384	-0.1521	0.0504	-0.048	-30.5213	-20.056	69.7727
38	6.4774	-1.1437	2.7591	5.3026	-1.4267	3.6149	0.2988	-0.2039	-0.7078	-0.6044	0.1351	0.8933	0.6537	-0.4099	-0.4339	-0.0392	-0.0545	-0.1198	-0.1063	0.0768	-0.0176	-30.9467	-26.8025	67.5872
39	2.2334	-0.6369	-1.0483	2.9228	-1.0415	2.7271	0.1283	0.0553	-0.0436	-0.1054	0.0573	0.1676	0.1286	-0.1006	-0.1856	-0.1541	0.0125	-0.0386	-0.1605	0.0219	-0.1252	-24.1211	-19.2351	64.8413
40	0.6284	0.9335	-0.6581	4.2203	-0.7042	2.2272	0.1644	0.1514	0.0374	-0.1284	0.07	0.2842	0.2208	-0.1489	-0.2344	-0.1531	0.0174	-0.0408	-0.1335	0.023	-0.102	-24.2316	-19.2195	59.1051
41	1.823	-1.1279	-0.0247	2.2604	0.1706	1.6637	0.0798	0.3259	-0.0418	-0.4191	0.1139	0.2094	0.1605	-0.0682	-0.1937	-0.0776	0.0108	-0.0382	-0.0892	0.0452	-0.0814	-22.7081	-20.9339	52.5779
42	1.45	-1.3559	3.056	1.5395	-1.8081	12.2531	-0.023	0.1443	0.068	-0.1975	-0.0713	-0.1707	0.5998	0.5718	0.0943	-0.0631	0.0441	-0.0041	-0.0742	0.0406	-0.0546	-14.5324	-27.2811	58.0208
43	0.5444	0.5973	-1.5644	5.7645	-0.7797	12.0283	0.0355	-0.0687	-0.1545	0.1304	-0.0733	0.3024	0.6633	-0.2045	0.0378	-0.133	0.0166	-0.0463	-0.1282	0.0251	-0.0392	-16.2793	-25.7042	83.8669
44	33.7841	5.51	0.7321	12.5177	-3.5539	16.2305	0.7501	-1.5673	0.2786	0.1836	-0.8419	-1.0077	-0.191	0.7619	0.0918	0.2161	0.0427	-0.0409	0.0413	0.0383	-0.054	-10.2086	-25.6019	97.4915
45	0.1643	1.0819	0.0776	20.0139	5.8941	6.0273	-0.0061	-0.2312	-0.1128	0.415	-0.0554	0.1669	0.139	0.2359	0.0615	-0.1035	0.0358	-0.0062	-0.0033	0.0259	-0.1341	-9.2111	-18.0868	88.0549
46	0.104	-0.3824	-0.3122	3.1115	-0.4131	2.3681	0.08	-0.1733	0.0677	0.483	-0.0911	-0.0284	-0.1753	0.1992	0.0111	-0.0986	0.0058	-0.0114	-0.069	-0.0334	-0.12	-10.8344	-3.614	86.065
47	2.2213	0.043	-0.1389	3.3457	-1.2269	0.9251	-0.0926	-0.1827	-0.0424	0.2042	0.0849	0.0723	-0.0647	0.1666	0.0077	-0.1593	0.0237	-0.0062	-0.0785	-0.0046	-0.185	-10.0286	-7.4357	80.7436
48	2.6717	-0.3135	-0.1253	3.9916	0.2552	2.0015	0.001	-0.1004	-0.1376	0.1131	-0.0417	-0.0182	0.0191	0.231	0.0407	-0.2037	0.0085	0.013	-0.0778	0.0082	-0.195	-7.4466	-7.8529	76.2695
49	3.8236	-0.6551	-0.535	3.897	-0.7922	2.6699	-0.039	-0.4059	-0.1072	0.1721	-0.0019	-0.446	-0.091	0.4569	0.041	-0.1973	-0.031	0.0015	-0.0043	-0.0056	-0.147	-0.9629	-5.2179	76.2912
50	1.3643	0.94	0.4096	1.9589	-0.6377	2.6101	0.1441	-0.0857	0.0726	0.0987	-0.0045	0.0944	-0.0565	0.0693	-0.1396	-0.2044	0.0119	0.0028	-0.1033	-0.0125	-0.1657	-8.6888	-4.0118	69.2106
51	4.5207	-0.1114	0.9598	2.2402	-1.6937	2.8212	0.039	-0.1508	-0.1294	0.0387	-0.0064	-0.0132	0.0149	0.2072	-0.0326	-0.2169	0.0128	0.0174	-0.1178	-0.0128	-0.1697	-6.4101	-5.2955	64.1218
52	2.879	0.3799	-0.3739	3.6077	-1.0328	1.4016	0.0662	0.1849	0.0092	-0.2504	-0.0365	-0.2149	0.2914	0.2457	-0.0297	-0.1527	0.0144	0.0066	-0.054	-0.0211	-0.164	-3.0326	-4.7302	58.1054
53	0.9816	-0.9916	-2.9082	4.6889	3.0456	8.6188	0.1461	0.0091	0.1615	-0.1972	0.0941	-0.0573	-0.7086	0.3185	-0.2402	-0.1661	-0.0609	-0.0145	-0.0495	-0.0286	-0.0877	-3.0209	6.5213	61.3814
54	4.9758	-3.034	-8.4063	1.8581	4.8578	23.0635	0.0568	-0.3697	0.3742	0.5805	0.3051	-0.3029	0.3345	0.5364	-0.3619	0.0725	-0.0388	0.051	-0.1012	-0.0445	-0.0686	-13.7459	10.1223	84.6998
55	13.8449	-11.4998	4.4839	18.2326	-1.8508	10.1439	-0.3011	-0.2585	-0.1137	0.5884	0.0942	0.9006	-1.0002	-0.6553	0.2069	0.2807	0.0531	0.1052	-0.0281	-0.073	-0.0159	-21.3161	18.2891	94.5402
56	14.929	6.1135	1.6698	4.7937	1.4879	3.5743	-0.0664	-0.2149	0.1199	0.4441	0.07	0.1398	-0.3645	0.018	-0.0036	0.15	0.0553	0.0877	-0.0206	-0.025	-0.0865	-24.7337	13.1232	84.0461
57	3.6125	1.9678	0.3413	1.123	-0.0812	1.4306	0.0408	-0.2999	0.0019	0.3714	0.1047	0.3817	-0.2721	-0.2846	-0.1456	-0.1092	0.089	0.1024	-0.0198	0.0352	0.0105	-35.1425	4.0063	79.4381
58	1.7097	0.564	0.7598	1.8979	-0.5897	1.6219	0.0597	-0.0468	0.1474	0.2058	0.0977	0.1673	-0.2211	-0.1831	-0.1574	-0.1185	0.0868	0.0949	-0.0884	0.0245	-0.0501	-30.2705	5.3895	75.3099
59	3.3044	0.9975	0.8188	4.0626	-0.6815	2.3343	0.0157	-0.0181	-0.0196	0.2821	0.1172	0.1517	-0.4568	-0.1374	-0.133	-0.12	0.0868	0.0905	-0.1117	0.0181	-0.1103	-29.1301	6.8087	70.4101
60	6.5685	-0.0955	-0.068	1.9736	-0.6257	2.2245	0.0669	0.1164	0.7827	0.2956	0.16	0.663	-0.5176	-0.328	-0.2269	-0.0904	0.1065	0.0856	-0.0736	0.0966	-0.0105	-33.9198	11.0577	67.2901
61	1.8655	-0.3261	0.2052	0.6514	-0.2998	3.2846	-0.0348	-0.018	-0.0236	0.2128	0.2126	0.3851	-0.1823	-0.1223	-0.1778	-0.1915	0.0396	0.0293	-0.096	0.0507	-0.0745	-29.1986	2.3046	63.6643
62	1.9997	-1.9954	0.006	3.3502	-0.2401	3.8704	0.1217	0.0734	0.1101	0.1357	0.0311	0.1259	-0.2806	0.002	-0.1528	-0.2003	0.0388	0.0191	-0.1131	0.0427	-0.0899	-27.0289	3.747	58.5672
63	3.097	1.1253	1.6971	4.1774	-0.4548	2.3218	-0.0264	0.1796	0.0977	-0.329	0.2149	0.1217	-0.2453	0.0649	-0.1884	-0.1235	0.0398	0.0318	-0.0371	0.0435	-0.1159	-26.5862	4.9226	51.764
64	2.8508	0.5709	-2.8482	2.1878	-1.4122	5.7373	-0.2317	0.2769	-0.413	-0.2433	0.2178	0.3615	0.1774	-0.5665	0.0139	-0.1569	0.0264	-0.0375	0.0264	0.076	0.0746	-37.2053	-0.2169	52.1732
65	1.9385	0.6382	-1.3825	4.7762	-9.4892	23.7742	0.2363	-0.229	-0.0121	0.2475	0.4644	0.373	-0.8994	-0.9558	-0.7008	-0.1841	0.0448	0.0651	0.062	0.1154	0.1002	-44.5929	-5.7039	76.3474
66	9.686	-1.3744	-4.2671	23.5332	-2.4975	30.458	-0.0158	-1.1837	-0.7605	0.6677	-0.0504	0.5732	1.5335	-1.4806	0.0662	-0.1176	-0.0885	0.0552	0.5606	0.3294	0.1865	-51.7207	-13.4002	86.8341

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Auth asym-ID	Auth seq-ID
1	X-RAY DIFFRACTION	1	A	4 - 22
2	X-RAY DIFFRACTION	2	A	23 - 42
3	X-RAY DIFFRACTION	3	A	43 - 62
4	X-RAY DIFFRACTION	4	A	63 - 82
5	X-RAY DIFFRACTION	5	A	83 - 102
6	X-RAY DIFFRACTION	6	A	103 - 122
7	X-RAY DIFFRACTION	7	A	123 - 142
8	X-RAY DIFFRACTION	8	A	143 - 162
9	X-RAY DIFFRACTION	9	A	163 - 182
10	X-RAY DIFFRACTION	10	A	183 - 196
11	X-RAY DIFFRACTION	11	A	197 - 208
12	X-RAY DIFFRACTION	12	B	4 - 22
13	X-RAY DIFFRACTION	13	B	23 - 42
14	X-RAY DIFFRACTION	14	B	43 - 62
15	X-RAY DIFFRACTION	15	B	63 - 82
16	X-RAY DIFFRACTION	16	B	83 - 102
17	X-RAY DIFFRACTION	17	B	103 - 122
18	X-RAY DIFFRACTION	18	B	123 - 142
19	X-RAY DIFFRACTION	19	B	143 - 162
20	X-RAY DIFFRACTION	20	B	163 - 182
21	X-RAY DIFFRACTION	21	B	183 - 196
22	X-RAY DIFFRACTION	22	B	197 - 207
23	X-RAY DIFFRACTION	23	C	4 - 22
24	X-RAY DIFFRACTION	24	C	23 - 42
25	X-RAY DIFFRACTION	25	C	43 - 62
26	X-RAY DIFFRACTION	26	C	63 - 82
27	X-RAY DIFFRACTION	27	C	83 - 102
28	X-RAY DIFFRACTION	28	C	103 - 122
29	X-RAY DIFFRACTION	29	C	123 - 142
30	X-RAY DIFFRACTION	30	C	143 - 162
31	X-RAY DIFFRACTION	31	C	163 - 182
32	X-RAY DIFFRACTION	32	C	183 - 196
33	X-RAY DIFFRACTION	33	C	197 - 208
34	X-RAY DIFFRACTION	34	D	4 - 22
35	X-RAY DIFFRACTION	35	D	23 - 42
36	X-RAY DIFFRACTION	36	D	43 - 62
37	X-RAY DIFFRACTION	37	D	63 - 82
38	X-RAY DIFFRACTION	38	D	83 - 102
39	X-RAY DIFFRACTION	39	D	103 - 122
40	X-RAY DIFFRACTION	40	D	123 - 142
41	X-RAY DIFFRACTION	41	D	143 - 162
42	X-RAY DIFFRACTION	42	D	163 - 182
43	X-RAY DIFFRACTION	43	D	183 - 196
44	X-RAY DIFFRACTION	44	D	197 - 208
45	X-RAY DIFFRACTION	45	E	4 - 22
46	X-RAY DIFFRACTION	46	E	23 - 42
47	X-RAY DIFFRACTION	47	E	43 - 62
48	X-RAY DIFFRACTION	48	E	63 - 82
49	X-RAY DIFFRACTION	49	E	83 - 102
50	X-RAY DIFFRACTION	50	E	103 - 122
51	X-RAY DIFFRACTION	51	E	123 - 142
52	X-RAY DIFFRACTION	52	E	143 - 162
53	X-RAY DIFFRACTION	53	E	163 - 182
54	X-RAY DIFFRACTION	54	E	183 - 196
55	X-RAY DIFFRACTION	55	E	197 - 208
56	X-RAY DIFFRACTION	56	F	4 - 22
57	X-RAY DIFFRACTION	57	F	23 - 42
58	X-RAY DIFFRACTION	58	F	43 - 62
59	X-RAY DIFFRACTION	59	F	63 - 82
60	X-RAY DIFFRACTION	60	F	83 - 102
61	X-RAY DIFFRACTION	61	F	103 - 122
62	X-RAY DIFFRACTION	62	F	123 - 142
63	X-RAY DIFFRACTION	63	F	143 - 162
64	X-RAY DIFFRACTION	64	F	163 - 182
65	X-RAY DIFFRACTION	65	F	183 - 196
66	X-RAY DIFFRACTION	66	F	197 - 207

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